MMsINC Database Search


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MMsINC code: MMs03801606

Type: Ionized
Formula: C₁₄H₁₅N₅+2

SMILES:

[NH2+]=C(N)c1cc2[nH]c3cc(ccc3c2cc1)C(=[NH2+])N

InChI:

InChI=1/C14H13N5/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)19-11(9)5-7/h1-6,19H,(H3,15,16)(H3,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8488 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -4.37844	SlogP: -1.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0269218	Sterimol/B1: 2.21273	Sterimol/B2: 2.84727	Sterimol/B3: 3.05237
Sterimol/B4: 4.98195	Sterimol/L: 15.9178

Surface and Volume Properties
Accessible surface: 482.177	Positive charged surface: 331.702	Negative charged surface: 139.55	Volume: 248.875
Hydrophobic surface: 213.251	Hydrophilic surface: 268.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs03801605
PUBCHEM-ZINC06567620