MMsINC Database Search


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MMsINC code: MMs03034588

Type: Neutral
Formula: C₁₄H₁₆N₇O+

SMILES:

O=C(N)c1ccc[n+](c1)CCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H15N7O/c15-12-11-14(18-8-17-12)21(9-19-11)6-2-5-20-4-1-3-10(7-20)13(16)22/h1,3-4,7-9H,2,5-6H2,(H3-,15,16,17,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4761 kcal/mol

Physical Properties
Molecular Weight: 298.33 g/mol	logS: -2.2578	SlogP: 0.418	Reactive groups: 0

Topological Properties
Globularity: 0.0985213	Sterimol/B1: 2.54689	Sterimol/B2: 3.35023	Sterimol/B3: 4.22773
Sterimol/B4: 6.47464	Sterimol/L: 16.3503

Surface and Volume Properties
Accessible surface: 537.536	Positive charged surface: 410.384	Negative charged surface: 127.153	Volume: 277.5
Hydrophobic surface: 249.737	Hydrophilic surface: 287.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.