MMsINC Database Search


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MMsINC code: MMs02609642

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1c(ccnc1-c1ncccc1)-c1cc2c(nc1C)ccnc2

InChI:

InChI=1/C18H13N5/c1-12-14(10-13-11-19-8-5-15(13)22-12)16-6-9-21-18(23-16)17-4-2-3-7-20-17/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8457 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -3.72303	SlogP: 3.45722	Reactive groups: 0

Topological Properties
Globularity: 0.0531077	Sterimol/B1: 2.23562	Sterimol/B2: 2.99937	Sterimol/B3: 4.83548
Sterimol/B4: 6.95282	Sterimol/L: 16.856

Surface and Volume Properties
Accessible surface: 539.573	Positive charged surface: 372.319	Negative charged surface: 158.405	Volume: 287.25
Hydrophobic surface: 470.854	Hydrophilic surface: 68.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.