MMsINC Database Search


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MMsINC code: MMs00070774

Type: Neutral
Formula: C₁₂H₁₉N₅O₂

SMILES:

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

InChI:

InChI=1/C12H19N5O2/c1-6-7-17-8-9(13-11(17)14(2)3)15(4)12(19)16(5)10(8)18/h6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1045 kcal/mol

Physical Properties
Molecular Weight: 265.317 g/mol	logS: -1.74646	SlogP: 1.2673	Reactive groups: 0

Topological Properties
Globularity: 0.108991	Sterimol/B1: 2.19515	Sterimol/B2: 2.95304	Sterimol/B3: 4.10855
Sterimol/B4: 8.15098	Sterimol/L: 11.775

Surface and Volume Properties
Accessible surface: 498.562	Positive charged surface: 424.911	Negative charged surface: 73.6506	Volume: 257.125
Hydrophobic surface: 396.891	Hydrophilic surface: 101.671

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.