MMsINC Database Search


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MMsINC code: MMs01554728

Type: Neutral
Formula: C₁₇H₁₈N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(=O)NCc1ccccc1)C

InChI:

InChI=1/C17H18N6O4/c1-21-14-13(15(25)22(2)17(21)27)23(10-19-14)9-12(24)20-16(26)18-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,18,20,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.65518 kcal/mol

Physical Properties
Molecular Weight: 370.369 g/mol	logS: -2.85733	SlogP: 1.0837	Reactive groups: 0

Topological Properties
Globularity: 0.0337506	Sterimol/B1: 2.56526	Sterimol/B2: 4.07752	Sterimol/B3: 4.49799
Sterimol/B4: 6.07242	Sterimol/L: 19.7978

Surface and Volume Properties
Accessible surface: 632.685	Positive charged surface: 448.347	Negative charged surface: 184.338	Volume: 330.375
Hydrophobic surface: 445.126	Hydrophilic surface: 187.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.