MMsINC Database Search


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MMsINC code: MMs03533563

Type: Neutral
Formula: C₉H₁₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)C)CN)C

InChI:

InChI=1/C9H13N5O2/c1-12-5(4-10)11-7-6(12)8(15)14(3)9(16)13(7)2/h4,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2614 kcal/mol

Physical Properties
Molecular Weight: 224.244 g/mol	logS: -0.16068	SlogP: -0.4347	Reactive groups: 0

Topological Properties
Globularity: 0.0508144	Sterimol/B1: 1.969	Sterimol/B2: 2.61762	Sterimol/B3: 3.0661
Sterimol/B4: 7.21287	Sterimol/L: 12.3534

Surface and Volume Properties
Accessible surface: 418.318	Positive charged surface: 363.91	Negative charged surface: 54.4087	Volume: 204.25
Hydrophobic surface: 220.506	Hydrophilic surface: 197.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.