MMsINC Database Search


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MMsINC code: MMs02255613

Type: Neutral
Formula: C₁₂H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NC(CC)C)C

InChI:

InChI=1/C12H19N5O2/c1-6-7(2)13-11-14-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h7H,6H2,1-5H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.6318 kcal/mol

Physical Properties
Molecular Weight: 265.317 g/mol	logS: -1.94272	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0886024	Sterimol/B1: 2.1275	Sterimol/B2: 4.37482	Sterimol/B3: 5.28646
Sterimol/B4: 5.49102	Sterimol/L: 14.0347

Surface and Volume Properties
Accessible surface: 501.114	Positive charged surface: 403.324	Negative charged surface: 97.7897	Volume: 258.125
Hydrophobic surface: 361.098	Hydrophilic surface: 140.016

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.