MMsINC Database Search


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MMsINC code: MMs02246732

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)CC)C

InChI:

InChI=1/C10H14N4O2/c1-5-6-11-8-7(12(6)2)9(15)14(4)10(16)13(8)3/h5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3676 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -0.88239	SlogP: 0.98347	Reactive groups: 0

Topological Properties
Globularity: 0.0579076	Sterimol/B1: 2.05877	Sterimol/B2: 3.49617	Sterimol/B3: 4.28904
Sterimol/B4: 4.95227	Sterimol/L: 12.6175

Surface and Volume Properties
Accessible surface: 426.828	Positive charged surface: 347.573	Negative charged surface: 79.2553	Volume: 207.625
Hydrophobic surface: 309.958	Hydrophilic surface: 116.87

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.