MMsINC Database Search


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MMsINC code: MMs03350711

Type: Neutral
Formula: C₁₈H₁₄N₅+

SMILES:

[n+]12c3c(cccc3)c(cc1[nH]nc2-c1[nH]c2c(n1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.383 kcal/mol

Physical Properties
Molecular Weight: 300.345 g/mol	logS: -7.26242	SlogP: 3.15332	Reactive groups: 0

Topological Properties
Globularity: 0.0507367	Sterimol/B1: 3.61134	Sterimol/B2: 3.69979	Sterimol/B3: 5.15356
Sterimol/B4: 5.70605	Sterimol/L: 15.3334

Surface and Volume Properties
Accessible surface: 517.548	Positive charged surface: 287.437	Negative charged surface: 224.801	Volume: 280.125
Hydrophobic surface: 391.35	Hydrophilic surface: 126.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.