MMsINC Database Search


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MMsINC code: MMs01728712

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCN3Cc1ccc(cc1)C)C

InChI:

InChI=1/C16H17N5O2/c1-10-3-5-11(6-4-10)9-20-7-8-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h3-6H,7-9H2,1-2H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6424 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.71413	SlogP: 2.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0567572	Sterimol/B1: 2.44505	Sterimol/B2: 3.86571	Sterimol/B3: 3.8813
Sterimol/B4: 7.47021	Sterimol/L: 14.0164

Surface and Volume Properties
Accessible surface: 524.078	Positive charged surface: 367.5	Negative charged surface: 156.578	Volume: 287.25
Hydrophobic surface: 364.188	Hydrophilic surface: 159.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.