MMsINC Database Search


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MMsINC code: MMs00065526

Type: Neutral
Formula: C₁₆H₁₇N₇O

SMILES:

O=C(N1CCN(CC1)c1[nH]c2ncnc(N)c2n1)c1ccccc1

InChI:

InChI=1/C16H17N7O/c17-13-12-14(19-10-18-13)21-16(20-12)23-8-6-22(7-9-23)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.02 kcal/mol

Physical Properties
Molecular Weight: 323.36 g/mol	logS: -4.01655	SlogP: 0.8975	Reactive groups: 0

Topological Properties
Globularity: 0.0708682	Sterimol/B1: 2.88608	Sterimol/B2: 3.17576	Sterimol/B3: 4.85834
Sterimol/B4: 5.64812	Sterimol/L: 16.6348

Surface and Volume Properties
Accessible surface: 561.152	Positive charged surface: 404.826	Negative charged surface: 156.326	Volume: 295
Hydrophobic surface: 331.95	Hydrophilic surface: 229.202

Pharmacophoric Properties
Hydrogen bond donors: 4	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.