MMsINC Database Search


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MMsINC code: MMs02821638

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

O=C1N(\C=C\C)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4-6H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1349 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -0.96826	SlogP: 1.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0240978	Sterimol/B1: 2.47035	Sterimol/B2: 2.54789	Sterimol/B3: 4.37608
Sterimol/B4: 5.92497	Sterimol/L: 12.2179

Surface and Volume Properties
Accessible surface: 413.387	Positive charged surface: 312.174	Negative charged surface: 101.214	Volume: 205.625
Hydrophobic surface: 315.015	Hydrophilic surface: 98.372

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