MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01728997

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)C1CC1

InChI:

InChI=1/C16H15N5O/c22-16(15-7-14(19-20-15)10-5-6-10)21-18-9-11-8-17-13-4-2-1-3-12(11)13/h1-4,7-10,17H,5-6H2,(H,19,20)(H,21,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5394 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -3.0319	SlogP: 2.5323	Reactive groups: 0

Topological Properties
Globularity: 0.00926298	Sterimol/B1: 2.47248	Sterimol/B2: 2.60869	Sterimol/B3: 3.36347
Sterimol/B4: 7.15881	Sterimol/L: 18.2551

Surface and Volume Properties
Accessible surface: 552.503	Positive charged surface: 312.678	Negative charged surface: 233.982	Volume: 280.625
Hydrophobic surface: 325.492	Hydrophilic surface: 227.011

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.