MMsINC Database Search


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MMsINC code: MMs00542174

Type: Neutral
Formula: C₁₄H₂₀N₆O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCC\N=C\1/NCCCC/1)C

InChI:

InChI=1/C14H20N6O2/c1-19-12-11(13(21)18-14(19)22)20(9-17-12)8-4-7-16-10-5-2-3-6-15-10/h9H,2-8H2,1H3,(H,15,16)(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.726 kcal/mol

Physical Properties
Molecular Weight: 304.354 g/mol	logS: -1.69773	SlogP: 1.0112	Reactive groups: 0

Topological Properties
Globularity: 0.078773	Sterimol/B1: 2.43413	Sterimol/B2: 2.93618	Sterimol/B3: 4.72987
Sterimol/B4: 5.74227	Sterimol/L: 16.4778

Surface and Volume Properties
Accessible surface: 553.576	Positive charged surface: 439.74	Negative charged surface: 113.836	Volume: 284.875
Hydrophobic surface: 372.01	Hydrophilic surface: 181.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.