MMsINC Database Search


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MMsINC code: MMs00560013

Type: Neutral
Formula: C₁₈H₂₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)C(=NN3CCO)c1ccccc1)C

InChI:

InChI=1/C18H20N6O3/c1-11-13(12-7-5-4-6-8-12)20-23(9-10-25)17-19-15-14(24(11)17)16(26)22(3)18(27)21(15)2/h4-8,11,25H,9-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6352 kcal/mol

Physical Properties
Molecular Weight: 368.397 g/mol	logS: -3.55999	SlogP: 1.398	Reactive groups: 0

Topological Properties
Globularity: 0.0558479	Sterimol/B1: 2.31814	Sterimol/B2: 3.55945	Sterimol/B3: 4.75691
Sterimol/B4: 8.46328	Sterimol/L: 15.6385

Surface and Volume Properties
Accessible surface: 598.841	Positive charged surface: 443.757	Negative charged surface: 155.084	Volume: 336.5
Hydrophobic surface: 435.393	Hydrophilic surface: 163.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.