MMsINC Database Search


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MMsINC code: MMs00068429

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1)C

InChI:

InChI=1/C15H15N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(9-16-13)8-11(21)17-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2985 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -2.68476	SlogP: 1.43	Reactive groups: 0

Topological Properties
Globularity: 0.119167	Sterimol/B1: 3.08178	Sterimol/B2: 3.93382	Sterimol/B3: 5.17435
Sterimol/B4: 6.1419	Sterimol/L: 15.3071

Surface and Volume Properties
Accessible surface: 542.471	Positive charged surface: 384.149	Negative charged surface: 158.322	Volume: 281.875
Hydrophobic surface: 419.454	Hydrophilic surface: 123.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.