MMsINC Database Search


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MMsINC code: MMs01739166

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O=C1NC(=O)N(c2ncn(c12)C(C(=O)NN)C)C

InChI:

InChI=1/C9H12N6O3/c1-4(7(16)13-10)15-3-11-6-5(15)8(17)12-9(18)14(6)2/h3-4H,10H2,1-2H3,(H,13,16)(H,12,17,18)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3712 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -1.38002	SlogP: -1.1709	Reactive groups: 0

Topological Properties
Globularity: 0.124065	Sterimol/B1: 2.28852	Sterimol/B2: 3.69115	Sterimol/B3: 4.57861
Sterimol/B4: 5.67095	Sterimol/L: 13.5712

Surface and Volume Properties
Accessible surface: 434.319	Positive charged surface: 299.293	Negative charged surface: 135.025	Volume: 212.375
Hydrophobic surface: 156.755	Hydrophilic surface: 277.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.