MMsINC Database Search


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MMsINC code: MMs03043403

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O(C)c1ccccc1-n1nc(c2CCNc12)-c1nccnc1

InChI:

InChI=1/C16H15N5O/c1-22-14-5-3-2-4-13(14)21-16-11(6-7-19-16)15(20-21)12-10-17-8-9-18-12/h2-5,8-10,19H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.107 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -1.72846	SlogP: 2.30587	Reactive groups: 0

Topological Properties
Globularity: 0.0209306	Sterimol/B1: 2.28494	Sterimol/B2: 2.57073	Sterimol/B3: 2.87315
Sterimol/B4: 9.39611	Sterimol/L: 14.7998

Surface and Volume Properties
Accessible surface: 518.805	Positive charged surface: 395.621	Negative charged surface: 123.185	Volume: 278.625
Hydrophobic surface: 443.742	Hydrophilic surface: 75.063

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.