MMsINC Database Search


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MMsINC code: MMs02610566

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1c(cc(nc1C)NCc1ccncc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2407 kcal/mol

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

Topological Properties
Globularity: 0.0519823	Sterimol/B1: 2.10598	Sterimol/B2: 3.62143	Sterimol/B3: 3.62436
Sterimol/B4: 9.09574	Sterimol/L: 16.0692

Surface and Volume Properties
Accessible surface: 539.504	Positive charged surface: 384.607	Negative charged surface: 149.305	Volume: 275.5
Hydrophobic surface: 439.902	Hydrophilic surface: 99.602

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.