MMsINC Database Search


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MMsINC code: MMs00271115

Type: Neutral
Formula: C₁₂H₁₈N₄O₃

SMILES:

O(CCC)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C12H18N4O3/c1-5-7-19-11-13-9-8(16(11)6-2)10(17)15(4)12(18)14(9)3/h5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.9152 kcal/mol

Physical Properties
Molecular Weight: 266.301 g/mol	logS: -2.19664	SlogP: 1.6	Reactive groups: 0

Topological Properties
Globularity: 0.039997	Sterimol/B1: 2.60618	Sterimol/B2: 2.89729	Sterimol/B3: 4.15116
Sterimol/B4: 6.96311	Sterimol/L: 15.1168

Surface and Volume Properties
Accessible surface: 509.575	Positive charged surface: 410.454	Negative charged surface: 99.1212	Volume: 252.125
Hydrophobic surface: 372.727	Hydrophilic surface: 136.848

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.