MMsINC Database Search


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MMsINC code: MMs00325081

Type: Neutral
Formula: C₁₃H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CC(CN3CCC)C)C

InChI:

InChI=1/C13H19N5O2/c1-4-5-17-6-8(2)7-18-9-10(14-12(17)18)16(3)13(20)15-11(9)19/h8H,4-7H2,1-3H3,(H,15,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4731 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -2.40483	SlogP: 1.3152	Reactive groups: 0

Topological Properties
Globularity: 0.0574063	Sterimol/B1: 2.06037	Sterimol/B2: 2.55062	Sterimol/B3: 3.32126
Sterimol/B4: 10.0051	Sterimol/L: 12.9958

Surface and Volume Properties
Accessible surface: 489.771	Positive charged surface: 373.251	Negative charged surface: 116.52	Volume: 261.375
Hydrophobic surface: 299.121	Hydrophilic surface: 190.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.