MMsINC Database Search


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MMsINC code: MMs03947654

Type: Neutral
Formula: C₁₂H₁₃N₄O₂+

SMILES:

OC(=O)C1NC(c2[nH]c[nH+]c2C1)c1cccnc1

InChI:

InChI=1/C12H12N4O2/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7/h1-3,5-6,9-10,16H,4H2,(H,14,15)(H,17,18)/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9992 kcal/mol

Physical Properties
Molecular Weight: 245.262 g/mol	logS: -0.70052	SlogP: 0.00757	Reactive groups: 0

Topological Properties
Globularity: 0.207731	Sterimol/B1: 2.82257	Sterimol/B2: 3.54148	Sterimol/B3: 4.3715
Sterimol/B4: 5.67805	Sterimol/L: 12.155

Surface and Volume Properties
Accessible surface: 435.161	Positive charged surface: 345.077	Negative charged surface: 90.0841	Volume: 223.25
Hydrophobic surface: 236.659	Hydrophilic surface: 198.502

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.