MMsINC Database Search


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MMsINC code: MMs02610686

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1c(cc(nc1C)NCc1ccncc1)-c1ccncc1

InChI:

InChI=1/C16H15N5/c1-12-20-15(14-4-8-18-9-5-14)10-16(21-12)19-11-13-2-6-17-7-3-13/h2-10H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8139 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -2.03455	SlogP: 3.12052	Reactive groups: 0

Topological Properties
Globularity: 0.0539339	Sterimol/B1: 2.11836	Sterimol/B2: 3.62205	Sterimol/B3: 3.62368
Sterimol/B4: 9.62384	Sterimol/L: 16.0561

Surface and Volume Properties
Accessible surface: 535.772	Positive charged surface: 385.468	Negative charged surface: 144.712	Volume: 274.875
Hydrophobic surface: 437.841	Hydrophilic surface: 97.931

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.