MMsINC Database Search


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MMsINC code: MMs03203253

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CC)CO)C

InChI:

InChI=1/C13H19N5O4/c1-4-8(6-19)15-9(20)5-18-7-14-11-10(18)12(21)17(3)13(22)16(11)2/h7-8,19H,4-6H2,1-3H3,(H,15,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.43579 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.18734	SlogP: -0.3216	Reactive groups: 0

Topological Properties
Globularity: 0.0820813	Sterimol/B1: 2.46797	Sterimol/B2: 3.08359	Sterimol/B3: 4.66501
Sterimol/B4: 6.91083	Sterimol/L: 15.2657

Surface and Volume Properties
Accessible surface: 531.986	Positive charged surface: 439.872	Negative charged surface: 92.1131	Volume: 280.375
Hydrophobic surface: 361.753	Hydrophilic surface: 170.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.