MMsINC Database Search


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MMsINC code: MMs02199931

Type: Neutral
Formula: C₉H₁₁N₄O₃+

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)NC(=O)N

InChI:

InChI=1/C9H10N4O3/c10-8(15)6-1-3-13(4-2-6)5-7(14)12-9(11)16/h1-4H,5H2,(H4-,10,11,12,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8618 kcal/mol

Physical Properties
Molecular Weight: 223.212 g/mol	logS: -0.75557	SlogP: -1.4657	Reactive groups: 0

Topological Properties
Globularity: 0.068898	Sterimol/B1: 2.38637	Sterimol/B2: 3.47589	Sterimol/B3: 3.65735
Sterimol/B4: 4.72915	Sterimol/L: 14.6812

Surface and Volume Properties
Accessible surface: 421.843	Positive charged surface: 289.983	Negative charged surface: 131.86	Volume: 193.5
Hydrophobic surface: 126.902	Hydrophilic surface: 294.941

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