MMsINC Database Search


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MMsINC code: MMs00126679

Type: Tautomer
Formula: C₁₅H₁₅N₅+2

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1-c1cc2[nH+]c([nH]c2cc1)C

InChI:

InChI=1/C15H13N5/c1-8-17-11-4-2-9(6-13(11)18-8)15-19-12-5-3-10(16)7-14(12)20-15/h2-7H,16H2,1H3,(H,17,18)(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3344 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -4.57433	SlogP: 1.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0135468	Sterimol/B1: 2.52123	Sterimol/B2: 2.65288	Sterimol/B3: 2.92353
Sterimol/B4: 5.54602	Sterimol/L: 17.1348

Surface and Volume Properties
Accessible surface: 510.461	Positive charged surface: 360.731	Negative charged surface: 149.73	Volume: 256.375
Hydrophobic surface: 305.251	Hydrophilic surface: 205.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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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Parent related molecule:

MMs00126678
ASINEX-ZINC00378621