MMsINC Database Search


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MMsINC code: MMs02042615

Type: Neutral
Formula: C₁₆H₁₉N₇O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc3n(nnc23)C)cc1

InChI:

InChI=1/C16H19N7O/c1-21-15-14(19-20-21)16(18-11-17-15)23-9-7-22(8-10-23)12-3-5-13(24-2)6-4-12/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.892 kcal/mol

Physical Properties
Molecular Weight: 325.376 g/mol	logS: -2.87767	SlogP: 1.4527	Reactive groups: 0

Topological Properties
Globularity: 0.0325133	Sterimol/B1: 2.68841	Sterimol/B2: 2.77561	Sterimol/B3: 3.77826
Sterimol/B4: 5.70555	Sterimol/L: 19.1519

Surface and Volume Properties
Accessible surface: 568.234	Positive charged surface: 438.896	Negative charged surface: 129.338	Volume: 302.375
Hydrophobic surface: 426.895	Hydrophilic surface: 141.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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.