MMsINC Database Search


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MMsINC code: MMs03908308

Type: Neutral
Formula: C₁₅H₁₈N₇O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)N(CCC#N)CCC#N)C

InChI:

InChI=1/C15H17N7O3/c1-19-13-12(14(24)20(2)15(19)25)22(10-18-13)9-11(23)21(7-3-5-16)8-4-6-17/h10H,3-4,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0808 kcal/mol

Physical Properties
Molecular Weight: 344.355 g/mol	logS: -1.2491	SlogP: -0.133632	Reactive groups: 0

Topological Properties
Globularity: 0.152987	Sterimol/B1: 2.83205	Sterimol/B2: 4.59299	Sterimol/B3: 5.25585
Sterimol/B4: 6.87866	Sterimol/L: 15.1472

Surface and Volume Properties
Accessible surface: 585.619	Positive charged surface: 434.982	Negative charged surface: 150.638	Volume: 315.375
Hydrophobic surface: 285.604	Hydrophilic surface: 300.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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.